CID 4290254

4-(1,3-benzoxazol-2-ylsulfanyl)butan-2-one

Structural Information

Molecular Formula
C11H11NO2S
SMILES
CC(=O)CCSC1=NC2=CC=CC=C2O1
InChI
InChI=1S/C11H11NO2S/c1-8(13)6-7-15-11-12-9-4-2-3-5-10(9)14-11/h2-5H,6-7H2,1H3
InChIKey
CHFNXNLUXGFTOM-UHFFFAOYSA-N
Compound name
4-(1,3-benzoxazol-2-ylsulfanyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.05106 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05834 145.6
[M+Na]+ 244.04028 156.2
[M-H]- 220.04378 150.4
[M+NH4]+ 239.08488 165.3
[M+K]+ 260.01422 154.1
[M+H-H2O]+ 204.04832 139.8
[M+HCOO]- 266.04926 164.2
[M+CH3COO]- 280.06491 186.0
[M+Na-2H]- 242.02573 150.1
[M]+ 221.05051 152.7
[M]- 221.05161 152.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.